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Compound Detail

CHEMBL2204696

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CC(C)(Oc1ccc(CCOc2ccc(/N=N/c3ccccc3)cc2)cc1)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204696
Phase Preclinical
Structure Type MOL
InChI Key HCISJKNVUOHNQX-OCEACIFDSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
5.97
ALogP
5
HBA
1
HBD
80.5
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O4
MW 404.47
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.44

Activity Summary

EC50 7 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Peroxisome proliferator-activated receptor alpha
CHEMBL239
 EC50 6.22 5.9533 600.0 3
Peroxisome proliferator-activated receptor gamma
CHEMBL235
 EC50 5.85 5.71 1400.0 2
Peroxisome proliferator-activated receptor delta
CHEMBL3979
 EC50 5.66 5.425 2200.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Peroxisome proliferator-activated receptor alpha EC50 = 600.0 nM 6.22 Transactivation of human GAL4-fused PPARalpha ligand binding domain transfected ... 23102891
Peroxisome proliferator-activated receptor alpha EC50 = 1090.0 nM 5.96 Agonist activity at Gal4-fused human PPARalpha LBD transfected in HEK293T cells ... 34213899
Peroxisome proliferator-activated receptor gamma EC50 = 1400.0 nM 5.85 Transactivation of human GAL4-fused PPARgamma ligand binding domain transfected ... 23102891
Peroxisome proliferator-activated receptor alpha EC50 = 2100.0 nM 5.68 Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cell... 30996794
Peroxisome proliferator-activated receptor delta EC50 = 2200.0 nM 5.66 Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells ... 34213899
Peroxisome proliferator-activated receptor gamma EC50 = 2670.0 nM 5.57 Agonist activity at Gal4-fused human PPARgamma LBD transfected in HEK293T cells ... 34213899
Peroxisome proliferator-activated receptor delta EC50 = 6400.0 nM 5.19 Transactivation of GAL4-tagged human PPARdelta LBD expressed in human HepG2 cell... 30996794

Literature References

PubMed DOI Target Context # Activities
32206235 10.1039/C9MD00286C No relevant target 17
23102891 10.1016/j.bmcl.2012.09.111 Peroxisome proliferator-activated receptor alpha 3
23102891 10.1016/j.bmcl.2012.09.111 Peroxisome proliferator-activated receptor gamma 2
30996794 10.1021/acsmedchemlett.8b00574 Peroxisome proliferator-activated receptor gamma 2
30996794 10.1021/acsmedchemlett.8b00574 Peroxisome proliferator-activated receptor alpha 2
30996794 10.1021/acsmedchemlett.8b00574 Peroxisome proliferator-activated receptor delta 2
34213899 10.1021/acs.jmedchem.1c00810 Peroxisome proliferator-activated receptor delta 2
34213899 10.1021/acs.jmedchem.1c00810 Peroxisome proliferator-activated receptor gamma 2
34213899 10.1021/acs.jmedchem.1c00810 Peroxisome proliferator-activated receptor alpha 2

Data from ChEMBL 36 via Core Engine